کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416952 | 1506897 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quasi-classical trajectory study of the reaction O(3P) + HCl â OH + Cl and O(3P) + DCl â OD + Cl: Vector and scalar properties
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Quasi-classical trajectory study of the reaction O(3P) + HCl â OH + Cl and O(3P) + DCl â OD + Cl: Vector and scalar properties Quasi-classical trajectory study of the reaction O(3P) + HCl â OH + Cl and O(3P) + DCl â OD + Cl: Vector and scalar properties](/preview/png/5416952.png)
چکیده انگلیسی
Quasi-classical trajectory calculations are carried out for the O(3P) + HCl and its isotopic reactions on the benchmark potential energy surfaces for both 3Aâ²â² and 3Aâ² electronic states. The results indicate that the reaction probability calculated on the 3Aâ² PES is much smaller than that on the 3Aâ²â² PES. The product rotational polarization calculated on the 3Aâ² PES is stronger than that on the 3Aâ²â² PES, implies that the effect of the van der Waals minima has significant influence on the product rotational polarization. There are notable variations in product rotational polarization on the 3Aâ²â² PES when the H atom is substituted by the D atom, and the discrepancy can be attributed to the indirect reactive mechanism and the mass factor of these two reactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 948, Issues 1â3, 30 May 2010, Pages 36-42
Journal: Journal of Molecular Structure: THEOCHEM - Volume 948, Issues 1â3, 30 May 2010, Pages 36-42
نویسندگان
Tong Zhu, Guodong Hu, Qinggang Zhang,